3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C17H19ClN4O — CID 167462328

About 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462328) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• PubChem CID: 167462328
• Molecular Formula: C17H19ClN4O
• Molecular Weight: 330.82 g/mol
• Exact Mass: 330.12
• IUPAC Name: 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• SMILES: CCCc1cc(=O)[nH]c2nnc(CCc3ccc(Cl)cc3C)n12
• InChI: InChI=1S/C17H19ClN4O/c1-3-4-14-10-16(23)19-17-21-20-15(22(14)17)8-6-12-5-7-13(18)9-11(12)2/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,19,21,23)
• InChIKey: KMZYYHAPXLAJAG-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.82
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The IUPAC name of 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462328) is 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

What is the SMILES notation for 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The canonical SMILES for 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(CCc3ccc(Cl)cc3C)n12.

What is the InChIKey of 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

The InChIKey is KMZYYHAPXLAJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-3-4-14-10-16(23)19-17-21-20-15(22(14)17)8-6-12-5-7-13(18)9-11(12)2/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,19,21,23).

What are the key properties of 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?

3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 330.82 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-chloro-2-methylphenyl)ethyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).